2-[4-[3-ethyl-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C21H26F3N7O2 — CID 137128160

IUPAC2-[4-[3-ethyl-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC1CN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC(C)CN1CC(F)(F)F
InChIInChI=1S/C21H26F3N7O2/c1-4-15-11-28(9-13(2)10-29(15)12-21(22,23)24)19(33)16-8-25-31(14(16)3)20-26-18(32)17-6-5-7-30(17)27-20/h5-8,13,15H,4,9-12H2,1-3H3,(H,26,27,32)
InChIKeyBKJTYZJBIDSVSN-UHFFFAOYSA-N
MW465.48 g/mol
LogP2.25
Rot. Bonds4

About 2-[4-[3-ethyl-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[4-[3-ethyl-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137128160) has the molecular formula C21H26F3N7O2 and a molecular weight of 465.48 g/mol. Its IUPAC name is 2-[4-[3-ethyl-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-[3-ethyl-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137128160
Molecular FormulaC21H26F3N7O2
Molecular Weight465.48 g/mol
Exact Mass465.21
IUPAC Name2-[4-[3-ethyl-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC1CN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC(C)CN1CC(F)(F)F
InChIInChI=1S/C21H26F3N7O2/c1-4-15-11-28(9-13(2)10-29(15)12-21(22,23)24)19(33)16-8-25-31(14(16)3)20-26-18(32)17-6-5-7-30(17)27-20/h5-8,13,15H,4,9-12H2,1-3H3,(H,26,27,32)
InChIKeyBKJTYZJBIDSVSN-UHFFFAOYSA-N
XLogP2.25
TPSA91.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[3-ethyl-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-ethyl-6-methyl-4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-1,4-diazepane-1-carboxylate
CID 145287263
2-[4-[4-ethyl-7-[(2-methylpropan-2-yl)oxymethyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137128144
2-[5-methyl-4-[4-(1,1,1-trifluorobutan-2-ylidene)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049521
2-[4-(3-fluoro-4-methylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049641
2-[5-methyl-4-[(1R,5S)-9-(2,2,2-trifluoroethyl)-3-azabicyclo[3.3.1]nonane-3-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049638
2-[5-methyl-4-[4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049713
2-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137128223
2-[4-(5-hydroxy-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049336
tert-butyl 2-methyl-4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate
CID 137049525
2-[5-methyl-4-(4-methylsulfonylpiperidine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137128020
2-[5-methyl-4-[2-(3,3,3-trifluoropropyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049791
2-[4-(4,4-difluoroazepane-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049511

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-ethyl-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[4-[3-ethyl-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137128160) is 2-[4-[3-ethyl-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[4-[3-ethyl-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[4-[3-ethyl-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is CCC1CN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC(C)CN1CC(F)(F)F.
What is the InChIKey of 2-[4-[3-ethyl-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is BKJTYZJBIDSVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N7O2/c1-4-15-11-28(9-13(2)10-29(15)12-21(22,23)24)19(33)16-8-25-31(14(16)3)20-26-18(32)17-6-5-7-30(17)27-20/h5-8,13,15H,4,9-12H2,1-3H3,(H,26,27,32).
What are the key properties of 2-[4-[3-ethyl-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[4-[3-ethyl-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 465.48 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-ethyl-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137128160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).